CID 174011226

C26H28N4 — CID 174011226

IUPAC—
SMILESCC#Cc1cncc(-c2ccc3c(c2)[C@@]2(N=C(C)C(N)=N2)C2(CCCCC2)[C@H]3C)c1
InChIInChI=1S/C26H28N4/c1-4-8-19-13-21(16-28-15-19)20-9-10-22-17(2)25(11-6-5-7-12-25)26(23(22)14-20)29-18(3)24(27)30-26/h9-10,13-17H,5-7,11-12H2,1-3H3,(H2,27,30)/t17-,26-/m0/s1
InChIKeyOEEJMCGJBPIUKZ-QLXKLKPCSA-N
MW396.54 g/mol
LogP5.17
Rot. Bonds1

About CID 174011226

CID 174011226 (PubChem CID 174011226) has the molecular formula C26H28N4 and a molecular weight of 396.54 g/mol.

Molecular Properties

Compound NameCID 174011226
PubChem CID174011226
Molecular FormulaC26H28N4
Molecular Weight396.54 g/mol
Exact Mass396.23
IUPAC Name—
SMILESCC#Cc1cncc(-c2ccc3c(c2)[C@@]2(N=C(C)C(N)=N2)C2(CCCCC2)[C@H]3C)c1
InChIInChI=1S/C26H28N4/c1-4-8-19-13-21(16-28-15-19)20-9-10-22-17(2)25(11-6-5-7-12-25)26(23(22)14-20)29-18(3)24(27)30-26/h9-10,13-17H,5-7,11-12H2,1-3H3,(H2,27,30)/t17-,26-/m0/s1
InChIKeyOEEJMCGJBPIUKZ-QLXKLKPCSA-N
XLogP5.17
TPSA63.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.54
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 174011226?
The IUPAC name of CID 174011226 (CID 174011226) is not available.
What is the SMILES notation for CID 174011226?
The canonical SMILES for CID 174011226 is CC#Cc1cncc(-c2ccc3c(c2)[C@@]2(N=C(C)C(N)=N2)C2(CCCCC2)[C@H]3C)c1.
What is the InChIKey of CID 174011226?
The InChIKey is OEEJMCGJBPIUKZ-QLXKLKPCSA-N. The full InChI is InChI=1S/C26H28N4/c1-4-8-19-13-21(16-28-15-19)20-9-10-22-17(2)25(11-6-5-7-12-25)26(23(22)14-20)29-18(3)24(27)30-26/h9-10,13-17H,5-7,11-12H2,1-3H3,(H2,27,30)/t17-,26-/m0/s1.
What are the key properties of CID 174011226?
CID 174011226 has a molecular weight of 396.54 g/mol, XLogP of 5.17, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174011226 is sourced from PubChem (CID 174011226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).